ergo
dipole_moment.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #include "matrix_typedefs.h"
39 #include "basisinfo.h"
40 
41 void
42 get_dipole_moment(const symmMatrix & densityMatrix,
43  const BasisInfoStruct & basisInfo,
44  mat::SizesAndBlocks const & matrix_size_block_info,
45  std::vector<int> const & permutationHML,
46  const Molecule& molecule,
47  int logArea,
48  const char* label);
49 
50 void
52  const ergo_real* densityMatrix,
53  const BasisInfoStruct & basisInfo,
54  const Molecule& molecule,
55  int logArea,
56  const char* label);
57 
get_dipole_moment_fullmat
void get_dipole_moment_fullmat(int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label)
Definition: dipole_moment.cc:91
get_dipole_moment
void get_dipole_moment(const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label)
Definition: dipole_moment.cc:74
integral_matrix_wrappers.h
Wrapper routines for different parts of the integral code, including conversion of matrices from/to t...
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
dipole_moment.h
Functionality for computing the dipole moment of a molecule for a given density matrix.
compute_operator_matrix_sparse_symm
int compute_operator_matrix_sparse_symm(const BasisInfoStruct &basisInfo, int pow_x, int pow_y, int pow_z, symmMatrix &A_symm, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:522
ergo_real
double ergo_real
Definition: realtype.h:69
symmMatrix
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
BasisInfoStruct
Definition: basisinfo.h:112
Molecule::getNoOfAtoms
int getNoOfAtoms() const
Definition: molecule.h:114
prepareMatrixSizesAndBlocks
mat::SizesAndBlocks prepareMatrixSizesAndBlocks(int n_basis_functions, int sparse_block_size, int factor1, int factor2, int factor3)
Definition: matrix_utilities.cc:47
get_dipole_moment_fullmat
void get_dipole_moment_fullmat(int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label)
Definition: dipole_moment.cc:91
compute_dipole_moment_onecoord
static ergo_real compute_dipole_moment_onecoord(const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int coordIdx)
Definition: dipole_moment.cc:44
matrix_utilities.h
Utilities related to the hierarchical matrix library (HML), including functions for setting up permut...
Molecule::getAtom
const Atom & getAtom(int i) const
Definition: molecule.h:113
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
matrix_typedefs.h
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
basisinfo.h
Code for setting up basis functions starting from shells.
get_dipole_moment
void get_dipole_moment(const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label)
Definition: dipole_moment.cc:74
Atom::charge
ergo_real charge
Definition: molecule.h:52
Molecule
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
mat::SizesAndBlocks
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
Atom::coords
ergo_real coords[3]
Definition: molecule.h:53
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
output.h
Functionality for writing output messages to a text file.